Can someone help me on increasing the number of geometry optimization cycles in ORCA. I already adjusted the number of SCF iterations per cycle.
from hyperchem prog.
Look for page 603 of the Orca manual 4.2.1. Use the following command in the input file:
%geom
MaxIter 50 #50 is the default number, use more if necessary
end
I would suggest also using Orca input library as handy tools for selecting paraments in .inp file:
https://sites.google.com/site/orcainputlibrary/
Articles on" Gender disparities i leatherwork education"
07 August 2024 2,500 0 View
How to get Scopus Author Index ??
18 July 2024 4,080 3 View
It was assumed that 4E8 T cells should be isolated and activated using plate-bound anti-human CD3, after which would be used for a genome-wide CRISPR screen. (Ref: Genome-wide CRISPR Screens in...
17 July 2024 3,371 0 View
Greetings: I am looking to buy/obtain the auxotrophic strain Aspergillus oryzae NSAR1, but I just have found one culture collection from Japan but haven't received any answer. Could you provide...
11 July 2024 6,847 0 View
I isolated a mixture of three compounds from the stem bark of a plant . I have NMR, Mass spec, IR, and UV data. There are a lot of things I can't make meaning out of. Kindly help me with the...
02 July 2024 9,531 4 View
What is NNFI in confirmatory factor analysis, my LT1 and CFI values are more than .9 can I conclude that model is fit?
30 June 2024 5,598 2 View
How does rest promotes,modulates or inhibits the longevity of humans?
07 June 2024 3,964 1 View
Hi, i am currentyl fitting mno2 material into the peak at Mn 2p 3/2 and Mn 2p 1/2. in the right side of the peak, the tip highlighted in red is still not fit enough. is there any idea how to fit...
05 June 2024 7,957 6 View
Hi, Thank you in advance for answering my questions. I am working with a manganese dioxides material with different phase structures (α-MnO2, β-MnO2, and δ-MnO2). I am actually a bit confused...
05 June 2024 9,726 4 View
"Article 51 of the International Code of Zoological Nomenclature (ICZN) (1985) mentioned that when a species' name is cited in a scientific publication for the first time, the author(s) of the...
24 May 2024 545 0 View
How is energy cycled through the Earth's climate system and how do matter cycle and energy flow through the rock cycle?
08 August 2024 8,162 0 View
How are the movement of energy in an ecosystem different from chemical cycling and movement of matter through an ecosystem differ from the movement of energy?
03 August 2024 6,134 0 View
Why does the flow of energy through the biosphere depend on the cycling of nutrients and matter and energy flow across the earth's subsystem?
03 August 2024 6,412 0 View
How does matter cycling and energy moving through the ecosystem differ from one another and cycling of matter through the ecosystem?
03 August 2024 2,558 1 View
What is the cycling of matter through ecosystems and how energy drives the cycling of matter in photosynthesis and cellular respiration?
02 August 2024 9,518 2 View
What role do microorganisms play in nutrient cycling and maintaining soil health in nature and role of microorganisms in the cycling of bio elements?
31 July 2024 3,965 0 View
How do pollutants in soil affect soil microorganisms and role do microorganisms play in nutrient cycling and soil fertility?
31 July 2024 368 2 View
What is the role of microorganisms in soil fertility and crop production cycles and role of microorganisms in mineral transformation?
31 July 2024 8,483 8 View
How do bacterial species contribute to ecosystem functions and nutrient cycling and role of microbial communities for sustainability?
25 July 2024 2,351 2 View
What role do microorganisms play in the cycling of matter and role of microbes in the biogeochemical cycle?
25 July 2024 3,096 2 View